Chloro and Hydroxo Forms of a Boron(III) Subtriazaporphyrin Macrocycle

cis-3,4-Dicyano-3-hexene undergoes cyclotrimerization with BCl3 to form the new subtriazaporphyrin chloro[hexaethylsubtriazaporphyrinato]boron(III). The hydroxo derivative of this macrocycle has also been made, and the X-ray crystal structure of the hydroxy form was determined. Electronic absorption and magnetic circular dichroism spectra of the hydroxo monomer species were interpreted using time-dependent density functional theory calculations.顺式-3,4-二氰基-3-己烯（cis-3,4-Dicyano-3-hexene）与三氯化硼（BCl₃）发生环三聚反应，生成新型氯[六乙基三亚氮杂卟啉合]硼(III)（chloro[hexaethylsubtriazaporphyrinato]boron(III)）。该大环配体的羟基衍生物亦已被成功合成，其羟基形式的X射线晶体结构已得到解析。针对该羟基单体物种的电子吸收光谱与磁圆二色谱，通过含时密度泛函理论（time-dependent density functional theory）计算完成了谱学阐释与归属。